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{
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{
"id": "mp-1224054",
"created_at": "2022-09-04T14:41:55.805247Z",
"structure_string": "Ho4 Cu5 P7\n1.0\n-2.635993 2.635993 9.565362\n2.635993 -2.635993 9.565362\n2.635993 2.635993 -9.565362\nHo Cu P\n4 5 7\ndirect\n0.624625 0.144261 0.000000 Ho\n0.144261 0.624625 0.000000 Ho\n0.375375 0.375375 0.519637 Ho\n0.855739 0.855739 0.480363 Ho\n0.749730 0.749730 0.000000 Cu\n0.250270 0.250270 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.416182 0.925007 0.000000 P\n0.925007 0.416182 0.000000 P\n0.583818 0.583818 0.508825 P\n0.074993 0.074993 0.491175 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n",
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"spacegroup": 121
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{
"id": "mp-571469",
"created_at": "2022-09-04T14:41:55.878143Z",
"structure_string": "Sm6 Mg26 Zn60\n1.0\n7.321165 -12.680630 0.000000\n7.321165 12.680630 0.000000\n0.000000 0.000000 8.662836\nSm Mg Zn\n6 26 60\ndirect\n0.459112 0.918223 0.250000 Sm\n0.918223 0.459112 0.750000 Sm\n0.081777 0.540888 0.250000 Sm\n0.540888 0.459112 0.750000 Sm\n0.540888 0.081777 0.750000 Sm\n0.459112 0.540888 0.250000 Sm\n0.884195 0.115805 0.065161 Mg\n0.771939 0.228061 0.947923 Mg\n0.884195 0.768391 0.065161 Mg\n0.884195 0.768391 0.434839 Mg\n0.333333 0.666667 0.750000 Mg\n0.771939 0.543878 0.947923 Mg\n0.771939 0.228061 0.552077 Mg\n0.115805 0.231609 0.565161 Mg\n0.231609 0.115805 0.434839 Mg\n0.228061 0.771939 0.447923 Mg\n0.768391 0.884195 0.565161 Mg\n0.456122 0.228061 0.947923 Mg\n0.543878 0.771939 0.052077 Mg\n0.228061 0.456122 0.447923 Mg\n0.231609 0.115805 0.065161 Mg\n0.666667 0.333333 0.250000 Mg\n0.115805 0.884195 0.934839 Mg\n0.228061 0.771939 0.052077 Mg\n0.228061 0.456122 0.052077 Mg\n0.115805 0.884195 0.565161 Mg\n0.771939 0.543878 0.552077 Mg\n0.456122 0.228061 0.552077 Mg\n0.768391 0.884195 0.934839 Mg\n0.115805 0.231609 0.934839 Mg\n0.884195 0.115805 0.434839 Mg\n0.543878 0.771939 0.447923 Mg\n0.290249 0.408587 0.750000 Zn\n0.137616 0.568808 0.912798 Zn\n0.118338 0.709751 0.750000 Zn\n0.591413 0.709751 0.750000 Zn\n0.568808 0.137616 0.087202 Zn\n0.303106 0.239111 0.750000 Zn\n0.641330 0.000000 0.500000 Zn\n0.063995 0.760889 0.250000 Zn\n0.666667 0.333333 0.599577 Zn\n0.290249 0.881662 0.750000 Zn\n0.936005 0.696894 0.750000 Zn\n0.938545 0.061455 0.750000 Zn\n0.641330 0.000000 0.000000 Zn\n0.568808 0.431192 0.412798 Zn\n0.760889 0.696894 0.750000 Zn\n0.431192 0.568808 0.912798 Zn\n0.000000 0.358670 0.500000 Zn\n0.333333 0.666667 0.099577 Zn\n0.568808 0.431192 0.087202 Zn\n0.431192 0.568808 0.587202 Zn\n0.936005 0.239111 0.750000 Zn\n0.709751 0.118338 0.250000 Zn\n0.696894 0.936005 0.250000 Zn\n0.061455 0.938545 0.250000 Zn\n0.431192 0.862384 0.912798 Zn\n0.938545 0.877089 0.750000 Zn\n0.358670 0.000000 0.000000 Zn\n0.239111 0.936005 0.250000 Zn\n0.666667 0.333333 0.900423 Zn\n0.333333 0.666667 0.400423 Zn\n0.000000 0.358670 0.000000 Zn\n0.358670 0.358670 0.000000 Zn\n0.709751 0.591413 0.250000 Zn\n0.881662 0.290249 0.250000 Zn\n0.000000 0.000000 0.500000 Zn\n0.137616 0.568808 0.587202 Zn\n0.118338 0.408587 0.750000 Zn\n0.568808 0.137616 0.412798 Zn\n0.760889 0.063995 0.750000 Zn\n0.000000 0.641330 0.000000 Zn\n0.862384 0.431192 0.087202 Zn\n0.063995 0.303106 0.250000 Zn\n0.591413 0.881662 0.750000 Zn\n0.641330 0.641330 0.500000 Zn\n0.696894 0.760889 0.250000 Zn\n0.358670 0.358670 0.500000 Zn\n0.408587 0.290249 0.250000 Zn\n0.881662 0.591413 0.250000 Zn\n0.641330 0.641330 0.000000 Zn\n0.122911 0.061455 0.750000 Zn\n0.303106 0.063995 0.750000 Zn\n0.000000 0.641330 0.500000 Zn\n0.061455 0.122911 0.250000 Zn\n0.877089 0.938545 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.358670 0.000000 0.500000 Zn\n0.431192 0.862384 0.587202 Zn\n0.239111 0.303106 0.250000 Zn\n0.862384 0.431192 0.412798 Zn\n0.408587 0.118338 0.250000 Zn\n",
"nsites": 92,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Mg-Sm-Zn",
"density": 5.635359692088946,
"density_atomic": 0.057197456075719265,
"volume": 1608.4631435042907,
"volume_molar": 10.528686366798823,
"formula_full": "Sm6 Mg26 Zn60",
"formula_reduced": "Sm3Mg13Zn30",
"formula_anonymous": "A3B13C30",
"energy": -163.2313108,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:37.562000Z",
"spacegroup": 194
},
{
"id": "mp-776245",
"created_at": "2022-09-04T14:41:55.494387Z",
"structure_string": "Zr12 N12 O6\n1.0\n-5.509957 0.000000 0.000000\n0.020639 7.078786 0.000000\n-0.004614 -2.287997 -9.617021\nZr N O\n12 12 6\ndirect\n0.709258 0.846972 0.913230 Zr\n0.703370 0.845279 0.580334 Zr\n0.696093 0.846920 0.246979 Zr\n0.210286 0.658588 0.881579 Zr\n0.195770 0.652381 0.214069 Zr\n0.200522 0.653966 0.548850 Zr\n0.768994 0.391908 0.671043 Zr\n0.795710 0.383447 0.337297 Zr\n0.761928 0.397683 0.006399 Zr\n0.307274 0.127531 0.793586 Zr\n0.283596 0.107713 0.456719 Zr\n0.284565 0.110652 0.123676 Zr\n0.423426 0.809372 0.074001 N\n0.429149 0.819692 0.743223 N\n0.422546 0.807233 0.406253 N\n0.927431 0.688495 0.721487 N\n0.923669 0.692069 0.052948 N\n0.924790 0.688664 0.387997 N\n0.526932 0.480839 0.850709 N\n0.042792 0.361839 0.501044 N\n0.038981 0.362488 0.163884 N\n0.546358 0.134338 0.966137 N\n0.544106 0.132953 0.622102 N\n0.538179 0.137946 0.295350 N\n0.555240 0.509470 0.525406 O\n0.551102 0.506737 0.191513 O\n0.026499 0.357355 0.833359 O\n0.059877 0.996853 0.934923 O\n0.047603 0.993969 0.270939 O\n0.053952 0.996651 0.608735 O\n",
"nsites": 30,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.015141217630834,
"density_atomic": 0.07997858153898804,
"volume": 375.10042592310253,
"volume_molar": 7.529691880149588,
"formula_full": "Zr12 N12 O6",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -300.66919298,
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"updated_at": "2021-11-28T01:35:25.712000Z",
"spacegroup": 1
},
{
"id": "mp-1235140",
"created_at": "2022-09-04T14:41:55.497359Z",
"structure_string": "Li1 Co6 O2 F10\n1.0\n4.862242 -0.098639 0.042679\n-0.099213 4.824771 0.034858\n0.088787 0.073302 9.413248\nLi Co O F\n1 6 2 10\ndirect\n0.489475 0.990193 0.740196 Li\n0.965641 0.962919 0.010627 Co\n0.034813 0.035800 0.325508 Co\n0.997080 0.999704 0.657366 Co\n0.500723 0.500614 0.168226 Co\n0.503789 0.496283 0.854047 Co\n0.497051 0.498212 0.483632 Co\n0.325728 0.325287 0.321422 O\n0.673817 0.678097 0.011153 O\n0.206169 0.794274 0.167159 F\n0.190344 0.803761 0.825772 F\n0.216728 0.821800 0.503776 F\n0.276259 0.274950 0.003029 F\n0.314878 0.296726 0.673998 F\n0.681219 0.700089 0.666726 F\n0.722259 0.721522 0.327472 F\n0.795353 0.207403 0.166314 F\n0.781603 0.169532 0.826414 F\n0.813183 0.208943 0.502875 F\n",
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"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.382805917188114,
"density_atomic": 0.08608820723573571,
"volume": 220.70386421188002,
"volume_molar": 6.995314402946674,
"formula_full": "Li1 Co6 O2 F10",
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"spacegroup": 1
},
{
"id": "mp-765192",
"created_at": "2022-09-04T14:41:55.499218Z",
"structure_string": "K24 Fe12 O42\n1.0\n6.058344 0.000000 0.000000\n0.000000 10.508786 0.000000\n0.000000 0.000000 23.841539\nK Fe O\n24 12 42\ndirect\n0.500000 0.045808 0.005326 K\n0.000000 0.839440 0.051646 K\n0.500000 0.334367 0.103086 K\n0.000000 0.536322 0.164726 K\n0.500000 0.960090 0.170468 K\n0.000000 0.169061 0.230857 K\n0.500000 0.670943 0.273767 K\n0.000000 0.457790 0.328226 K\n0.500000 0.039470 0.334540 K\n0.000000 0.833458 0.387884 K\n0.500000 0.331227 0.453121 K\n0.000000 0.540494 0.496390 K\n0.500000 0.954192 0.505326 K\n0.000000 0.160560 0.551646 K\n0.500000 0.665633 0.603086 K\n0.000000 0.463678 0.664726 K\n0.500000 0.039910 0.670468 K\n0.000000 0.830939 0.730857 K\n0.500000 0.329057 0.773767 K\n0.000000 0.542210 0.828226 K\n0.500000 0.960530 0.834540 K\n0.000000 0.166542 0.887884 K\n0.500000 0.668773 0.953121 K\n0.000000 0.459506 0.996390 K\n0.000000 0.166810 0.091833 Fe\n0.500000 0.674729 0.090404 Fe\n0.000000 0.827028 0.257910 Fe\n0.500000 0.327039 0.241109 Fe\n0.000000 0.171602 0.410613 Fe\n0.500000 0.672426 0.423250 Fe\n0.000000 0.833190 0.591833 Fe\n0.500000 0.325271 0.590404 Fe\n0.000000 0.172972 0.757910 Fe\n0.500000 0.672961 0.741109 Fe\n0.000000 0.828398 0.910613 Fe\n0.500000 0.327574 0.923250 Fe\n0.275081 0.604027 0.064575 O\n0.724919 0.604027 0.064575 O\n0.500000 0.824309 0.066860 O\n0.000000 0.326106 0.092941 O\n0.236675 0.085961 0.093947 O\n0.763325 0.085961 0.093947 O\n0.500000 0.671108 0.159161 O\n0.739735 0.404725 0.239375 O\n0.260265 0.404725 0.239375 O\n0.500000 0.168460 0.237851 O\n0.000000 0.668673 0.262821 O\n0.760983 0.904966 0.261873 O\n0.239017 0.904966 0.261873 O\n0.000000 0.167615 0.341829 O\n0.274219 0.599998 0.399265 O\n0.725781 0.599998 0.399265 O\n0.500000 0.823490 0.401396 O\n0.000000 0.322181 0.433392 O\n0.775526 0.098787 0.435787 O\n0.224474 0.098787 0.435787 O\n0.500000 0.669681 0.492512 O\n0.275081 0.395973 0.564575 O\n0.724919 0.395973 0.564575 O\n0.500000 0.175691 0.566860 O\n0.000000 0.673894 0.592941 O\n0.763325 0.914039 0.593947 O\n0.236675 0.914039 0.593947 O\n0.500000 0.328892 0.659161 O\n0.260265 0.595275 0.739375 O\n0.739735 0.595275 0.739375 O\n0.500000 0.831540 0.737851 O\n0.000000 0.331327 0.762821 O\n0.760983 0.095034 0.761873 O\n0.239017 0.095034 0.761873 O\n0.000000 0.832385 0.841829 O\n0.274219 0.400002 0.899265 O\n0.725781 0.400002 0.899265 O\n0.500000 0.176510 0.901396 O\n0.000000 0.677819 0.933392 O\n0.775526 0.901213 0.935787 O\n0.224474 0.901213 0.935787 O\n0.500000 0.330319 0.992512 O\n",
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"volume": 1517.891621880254,
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"formula_full": "K24 Fe12 O42",
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"spacegroup": 26
},
{
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